ethyl 4-[bis(2-hydroxydecyl)amino]butanoate

C26H53NO4 — CID 169005673

IUPACethyl 4-[bis(2-hydroxydecyl)amino]butanoate
SMILESCCCCCCCCC(O)CN(CCCC(=O)OCC)CC(O)CCCCCCCC
InChIInChI=1S/C26H53NO4/c1-4-7-9-11-13-15-18-24(28)22-27(21-17-20-26(30)31-6-3)23-25(29)19-16-14-12-10-8-5-2/h24-25,28-29H,4-23H2,1-3H3
InChIKeyRTESLSLTWMAWQX-UHFFFAOYSA-N
MW443.71 g/mol
LogP5.85
Rot. Bonds23

About ethyl 4-[bis(2-hydroxydecyl)amino]butanoate

ethyl 4-[bis(2-hydroxydecyl)amino]butanoate (PubChem CID 169005673) has the molecular formula C26H53NO4 and a molecular weight of 443.71 g/mol. Its IUPAC name is ethyl 4-[bis(2-hydroxydecyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[bis(2-hydroxydecyl)amino]butanoate
PubChem CID169005673
Molecular FormulaC26H53NO4
Molecular Weight443.71 g/mol
Exact Mass443.40
IUPAC Nameethyl 4-[bis(2-hydroxydecyl)amino]butanoate
SMILESCCCCCCCCC(O)CN(CCCC(=O)OCC)CC(O)CCCCCCCC
InChIInChI=1S/C26H53NO4/c1-4-7-9-11-13-15-18-24(28)22-27(21-17-20-26(30)31-6-3)23-25(29)19-16-14-12-10-8-5-2/h24-25,28-29H,4-23H2,1-3H3
InChIKeyRTESLSLTWMAWQX-UHFFFAOYSA-N
XLogP5.85
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.71
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 5-hydroxyhexadecanoate
CID 171612820
ethyl 9-hydroxyhexadecanoate
CID 129223650
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 153315865
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 158726105
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829099
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829135
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?
The IUPAC name of ethyl 4-[bis(2-hydroxydecyl)amino]butanoate (CID 169005673) is ethyl 4-[bis(2-hydroxydecyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?
The canonical SMILES for ethyl 4-[bis(2-hydroxydecyl)amino]butanoate is CCCCCCCCC(O)CN(CCCC(=O)OCC)CC(O)CCCCCCCC.
What is the InChIKey of ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?
The InChIKey is RTESLSLTWMAWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO4/c1-4-7-9-11-13-15-18-24(28)22-27(21-17-20-26(30)31-6-3)23-25(29)19-16-14-12-10-8-5-2/h24-25,28-29H,4-23H2,1-3H3.
What are the key properties of ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate has a molecular weight of 443.71 g/mol, XLogP of 5.85, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(2-hydroxydecyl)amino]butanoate is sourced from PubChem (CID 169005673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).